Synthesis and Design Engine
The founders have spent years with designing chemical matter towards reagents, fragments, templates and lead analogs via the application of the traditional design workflow chemists and medicinal chemists use every day. Attempts to streamline this design process brought an insight on how the medicinal chemistry knowledge could be converted into machine logic. The key elements of the successful design process in our experience are (a) a fast and accurate synthesis decision-maker methodology on the viability of executable synthetic steps using selectivity and reactivity rules and (b) a design concept that rapidly directs the vast combination of potential reaction products towards medicinally relevant molecules that are useful for the stated purpose of the design (the project goals). As a result truly synthesizable and interesting molecules are created and thus ChemPass' software is capable of assisting chemists and medicinal chemists with the design of novel chemical matter.
In the heart of the technology is a knowledge-based system that is trained by ChemPass in a matter similar to how chemists and teams get trained over years to gain the expertise they rely on. This constantly evolving knowledge enables the software to incorporate new synthetic knowledge obtained in a lab within the organization and apply it in another project thereby bridging the knowledge gap created by communication delays or social barriers.
As a bonus the technology provides synthetic information, practical help in laboratory execution, cost and time estimate for each new molecule along with properties of interest.
ChemPass' goal is to provide value in the design of novel scaffolds, scaffold analogs, new substitution patterns in hit- or lead optimization campaigns or novel fragments, reagents and scaffolds for lead finding or chemical sales. Very large sets of compounds would only be created in the enumeration of potential virtual products around the newly designed molecular frameworks. To that extent ChemPass has developed an extremely fast enumeration technology suitable for the generation of tens of millions of virtual structures within seconds for reaction types typically used in high-throughput chemistry.
ChemPass is using ChemAxon technology in a partnership